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Compile Data Set for Download or QSAR

Found 24 hits of ic50 for monomerid = 50056998   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 0.490n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114597
BindingDB Entry DOI: 10.7270/Q2VD73F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 37n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114597
BindingDB Entry DOI: 10.7270/Q2VD73F7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Mus musculus (Mouse))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 151n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of mouse COX-2 expressed in baculovirus infected Sf21 insect cells assessed as reduction in oxygen consumption using arachidonic acid as s...


Bioorg Med Chem 25: 316-326 (2017)


Article DOI: 10.1016/j.bmc.2016.10.036
BindingDB Entry DOI: 10.7270/Q21V5GZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 160n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production.


Bioorg Med Chem Lett 8: 1181-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TQ60PJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 330n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX2 assessed as reduction in PGH2 formation using arachidonic acid as substrate preincubated for 10 mins measured af...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115526
BindingDB Entry DOI: 10.7270/Q2C82F0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 490n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 2 activity as measured by PGE-2 production


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 700n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human whole blood Prostaglandin G/H synthase 2


Bioorg Med Chem Lett 9: 1773-8 (1999)


BindingDB Entry DOI: 10.7270/Q2QJ7HT8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Ovis aries (Sheep))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 1.00E+3n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of sheep seminal vesicle COX-1 assessed as reduction in oxygen consumption using arachidonic acid as substrate incubated for 12 mins follo...


Bioorg Med Chem 25: 316-326 (2017)


Article DOI: 10.1016/j.bmc.2016.10.036
BindingDB Entry DOI: 10.7270/Q21V5GZS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
In vitro for its inhibitory activity against human whole blood Prostaglandin G/H synthase 1


Bioorg Med Chem Lett 9: 1773-8 (1999)


BindingDB Entry DOI: 10.7270/Q2QJ7HT8
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration that caused a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production.


Bioorg Med Chem Lett 8: 1181-6 (1999)


BindingDB Entry DOI: 10.7270/Q2TQ60PJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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1.01E+4n/a 1.20E+4n/an/an/an/an/an/a



Ataturk University



Assay Description
In order to determine the effects of some drugs on human 6PGD, concentrations of ketotifen (0.0018-0.0282 mM), dacarbazine (0.0049-0.054 mM), meloxic...


J Enzyme Inhib Med Chem 25: 476-9 (2010)


Article DOI: 10.3109/14756360903257900
BindingDB Entry DOI: 10.7270/Q21V5CV6
More data for this
Ligand-Target Pair
Glutathione reductase, mitochondrial


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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6.10E+3 -29.8 2.90E+4n/an/an/an/a8.025



Ataturk University



Assay Description
GR activity was determined by the method of Carlberg and Mannervik [Carlberg et al., FL:Academic Press, 72:248-254] with a Shimadzu Spectrophotometer...


J Enzyme Inhib Med Chem 27: 18-23 (2012)


Article DOI: 10.3109/14756366.2011.572879
BindingDB Entry DOI: 10.7270/Q20K27GD
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 3.12E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human recombinant COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate preincubated for 10 mins measur...


Citation and Details

Article DOI: 10.1016/j.bmc.2020.115526
BindingDB Entry DOI: 10.7270/Q2C82F0X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 3.66E+4n/an/an/an/an/an/a



Boehringer Ingelheim Pharmaceuticals

Curated by ChEMBL


Assay Description
Concentration of drug that causes a 50% decrease in the maximal inhibition of Prostaglandin G/H synthase 1 activity as measured by PGE-2 production('...


J Med Chem 40: 980-9 (1997)


Article DOI: 10.1021/jm9607010
BindingDB Entry DOI: 10.7270/Q2WH2P37
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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5.09E+4n/a 5.50E+4n/an/an/an/an/an/a



Ataturk University



Assay Description
In order to determine the effects of some drugs on human 6PGD, concentrations of ketotifen (0.0018-0.0282 mM), dacarbazine (0.0049-0.054 mM), meloxic...


J Enzyme Inhib Med Chem 25: 476-9 (2010)


Article DOI: 10.3109/14756360903257900
BindingDB Entry DOI: 10.7270/Q21V5CV6
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 5.73E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX2 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay


Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glucose-6-phosphate 1-dehydrogenase


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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5.79E+4n/a 6.70E+4n/an/an/an/an/an/a



Ataturk University



Assay Description
Ketotifen, dacarbazine, thiocolchicoside, meloxicam, methotrexate, furosemide, olanzapine, methylprednizolone acetate, paricalcitol, ritodrine hydroc...


J Enzyme Inhib Med Chem 25: 871-5 (2010)


Article DOI: 10.3109/14756360903489581
BindingDB Entry DOI: 10.7270/Q24M93D3
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 2


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 7.15E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bile salt export pump


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 7.75E+4n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 8.58E+4n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Prostaglandin G/H synthase 1


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a 8.58E+4n/an/an/an/an/an/a



Wroclaw Medical University

Curated by ChEMBL


Assay Description
Inhibition of COX1 (unknown origin) assessed as suppression of PGG2 conversion to PGH2 incubated fro 2 mins by TMPD based colorimetric assay


Bioorg Med Chem 27: 3918-3928 (2019)


Article DOI: 10.1016/j.bmc.2019.07.033
BindingDB Entry DOI: 10.7270/Q2B56P4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-binding cassette sub-family C member 3


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair
ATP-binding cassette sub-family C member 4


(Homo sapiens (Human))
BDBM50056998
PNG
(4-Hydroxy-1,1-dioxo-1,2-dihydro-1lambda*6*-benzo[e...)
Show SMILES CN1C(C(=O)Nc2ncc(C)s2)=C(O)c2ccccc2S1(=O)=O |t:12|
Show InChI InChI=1S/C14H13N3O4S2/c1-8-7-15-14(22-8)16-13(19)11-12(18)9-5-3-4-6-10(9)23(20,21)17(11)2/h3-7,18H,1-2H3,(H,15,16,19)
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n/an/a>1.33E+5n/an/an/an/an/an/a



Amgen Inc

Curated by ChEMBL


Assay Description
Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and...


Toxicol Sci 136: 216-41 (2013)


Article DOI: 10.1093/toxsci/kft176
BindingDB Entry DOI: 10.7270/Q2JM2D2D
More data for this
Ligand-Target Pair